Geometry & MOs

Info

ID:	218348
PubChem CID:	85089211
Reduced:	SN3O8C19H21 (1)
Stoich.:	AB3C8D19E21 (1)
Weight, g/mol:	453.212452
ΔH_f, kcal/mol:	-212.74
Dipole, Da:	4.85
IP(EA), eV:	-9.14(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[8-(3-aminopiperidin-1-yl)-7-[(2-cyanophenyl)methyl]-1-methyl-2,6-dioxo-4,5-dihydropurin-3-yl]acetate

Drug info:

PubChemData

Smile

CCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CC=CO3)SC1)C(=O)OC(=O)OCC

DOS

IR

Vibrations